gci,molpro

Ambiguous function match in gciRHF

In GitLab by @KnowlesPJ on Aug 7, 2019, 14:18

When compiling in the Molpro environment:

/Volumes/Home/peterk/trees/Molpro/dependencies/gci/lib/gciRHF.cpp:52:14: error: call to
constructor of 'SymmetryMatrix::SMat' (aka 'SMat_') is ambiguous
Cmat(SymmetryMatrix::SMat({dim, dim}, SymmetryMatrix::parityNone)),
^ ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
/Volumes/Home/peterk/trees/Molpro/dependencies/symmetry_matrix/lib/SMat.h:99:12: note:
candidate constructor
explicit SMat_(dims_t dimensions,
^
/Volumes/Home/peterk/trees/Molpro/dependencies/symmetry_matrix/lib/SMat.h:148:12: note:
candidate constructor
explicit SMat_(std::string space, parity_t parity = parityNone, int symmetry = 0, bo...
^
/Volumes/Home/peterk/trees/Molpro/dependencies/gci/lib/gciRHF.cpp:53:17: error: call to
constructor of 'SymmetryMatrix::SMat' (aka 'SMat_') is ambiguous
Csplice(SymmetryMatrix::SMat({dim, occ}, SymmetryMatrix::parityNone)),
^ ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
/Volumes/Home/peterk/trees/Molpro/dependencies/symmetry_matrix/lib/SMat.h:99:12: note:
candidate constructor
explicit SMat_(dims_t dimensions,
^
/Volumes/Home/peterk/trees/Molpro/dependencies/symmetry_matrix/lib/SMat.h:148:12: note:
candidate constructor
explicit SMat_(std::string space, parity_t parity = parityNone, int symmetry = 0, bo...

Update WavefunctionHandler.h - [merged]

In GitLab by @yapolyak on Feb 10, 2021, 14:18

Merges gemm -> master

Add gemm_inner() and gemm_outer() definitions in WavefunctionHandler.h

Link errors

In GitLab by @KnowlesPJ on Aug 7, 2019, 09:27

Undefined symbols for architecture x86_64:
"gci::run::Davidson<gci::MixedWavefunction, gci::MixedOperator>::run()", referenced from:
gci::Run::run() in libgci.a(gciRun.cpp.o)
"gci::run::Davidson<gci::MixedWavefunction, gci::MixedOperator>::Davidson(gci::MixedWavefunction&&, gci::MixedOperator&&, gci::Options&)", referenced from:
gci::Run::run() in libgci.a(gciRun.cpp.o)
"gci::run::Davidson<gci::MixedWavefunction, gci::MixedOperatorSecondQuant>::run()", referenced from:
gci::Run::run() in libgci.a(gciRun.cpp.o)
"gci::run::Davidson<gci::MixedWavefunction, gci::MixedOperatorSecondQuant>::Davidson(gci::MixedWavefunction&&, gci::MixedOperatorSecondQuant&&, gci::Options&)", referenced from:
gci::Run::run() in libgci.a(gciRun.cpp.o)
ld: symbol(s) not found for architecture x86_64
clang: error: linker command failed with exit code 1 (use -v to see invocation)
make[2]: *** [gci.exe] Error 1
make[1]: *** [src/CMakeFiles/gci.exe.dir/all] Error 2
make: *** [all] Error 2

Exists in 4f3c921
Was OK in 9d53516

LinearAlgebra update - [merged]

In GitLab by @KnowlesPJ on Nov 27, 2020, 14:13

Merges migrate-linearalgebra -> master

Problem-class based electronic FCI - [merged]

In GitLab by @KnowlesPJ on Apr 21, 2021, 08:32

Merges Problem -> master

Update fortran i8 handling - [merged]

In GitLab by @KnowlesPJ on Jan 17, 2021, 15:02

Merges update-profiler -> master

Remove another reference to ga.h - [merged]

In GitLab by @KnowlesPJ on Feb 9, 2021, 14:26

Merges remove-ga-header -> master

SharedCounter: remove dependence on Global Arrays

In GitLab by @KnowlesPJ on Jun 24, 2020, 09:55

When running under ppidd, Global Arrays might not be available. This has now become the case always when only one process.

Avoid using the GA when mpi size is 1
Recode to use MPI3. Here is an MPI2 way of doing it: https://stackoverflow.com/questions/4948788/creating-a-counter-that-stays-synchronized-across-mpi-processes

Update libraries, including RAII in DistrArray - [merged]

In GitLab by @KnowlesPJ on Mar 7, 2021, 10:30

Merges update-libraries -> master

Eigen should be acquired if Find_Package doesn't get it

In GitLab by @molpro on Oct 29, 2018, 10:05

Created by: Anonymous

.... from https://github.com/eigenteam/eigen-git-mirror

Use molpro::linalg::array::util::temp_file_name to get temporary file name - [merged]

In GitLab by @KnowlesPJ on Mar 15, 2021, 13:24

Merges temp-file -> master

Update interface to Profiler output function - [merged]

In GitLab by @KnowlesPJ on Jan 20, 2021, 15:50

Merges fix-profiler-str-call -> master

Remove explicit ga - [merged]

In GitLab by @KnowlesPJ on Feb 9, 2021, 09:05

Merges remove-explicit-ga -> master

Purge #ifdef NOMAIN

In GitLab by @molpro on Oct 29, 2018, 10:05

Created by: Anonymous

... by making tests separate from library in all components

Purge or optionalize explicit use of Global Arrays

In GitLab by @KnowlesPJ on Jan 12, 2021, 10:17

... without this, gci cannot be brought back into Molpro, which is sometimes built without GA

operator action on P-space is slow

In GitLab by @molpro on Jul 20, 2018, 11:14

Created by: Anonymous

Refactor - [merged]

In GitLab by @KnowlesPJ on Apr 22, 2021, 18:29

Merges refactor -> master

operator action on P-space, projected to P, is slow

In GitLab by @molpro on Jul 20, 2018, 11:14

Created by: Anonymous

Update profiler - [merged]

In GitLab by @KnowlesPJ on Jan 16, 2021, 15:13

Merges update-profiler -> master

Job Failed #599899032

In GitLab by @mxs301 on Jun 17, 2020, 18:29

Could someone clear the cache in CI please? I don't have the rights. @KnowlesPJ @ajmay81

Decide how and where to build doxygen html

In GitLab by @molpro on Oct 29, 2018, 10:10

Created by: Anonymous

At the top level or in a side directory? Always done by default, or just on request? Recursively through all included modules (careful, this could be Eigen!), or just for the current component?

Library manager - [merged]

In GitLab by @mxs301 on Sep 3, 2020, 15:07

Merges LibraryManager -> master

Time to bring everything into master

Generalise search for blas and lapack

In GitLab by @molpro on Oct 29, 2018, 10:07

Created by: Anonymous

... use system modules if possible to find blas, with a preference for MKL

For Wavefunction, provide (a) explicit copy-constructor that does not copy the... - [merged]

In GitLab by @KnowlesPJ on Apr 24, 2021, 14:18

Merges wavefunction-explicit-operator-equal -> master

For Wavefunction, provide (a) explicit copy-constructor that does not copy the DistrArrayMPI3 map, but constructs a new one - otherwise the target object has a distr_buffer that points to the buffer of the source; (b) operator=() copies just the buffer.

PagedVector should be used so that IterativeSolver expansion vectors go offline/distributed

In GitLab by @molpro on Jul 20, 2018, 11:12

Created by: Anonymous

WIP: Remove #ifdef MOLPRO

In GitLab by @mxs301 on Jun 22, 2020, 15:56

Molpro's communicator will need to be passed on to gci.

Fix warnings - [merged]

In GitLab by @KnowlesPJ on Jan 21, 2021, 06:36

Merges fix-warnings -> master

Missing function return value in gci::MixedWavefunction::update - compiler warning

In GitLab by @KnowlesPJ on Aug 7, 2019, 13:26

In file included from ../lib/gciDavidson.cpp:1:
In file included from ../lib/gciDavidson.h:11:
../lib/gciMixedWavefunction.h:292:47: warning: control reaches end of non-void function [-Wreturn-type]
const double dEmax = 0.0) { };

Can it just be changed to be a void function?

Use WeakSingleton Profiler so that libraries using it too will get profiled here - [merged]

In GitLab by @KnowlesPJ on Apr 27, 2021, 09:26

Merges singleton-profiler -> master

arpa/nameser.h not available on Windows

In GitLab by @ajmay81 on Aug 13, 2019, 10:37

Introduced in 8aba649 results in:

../dependencies/gci/lib/gciDavidson.cpp:4:10: fatal error: arpa/nameser.h: No such file or directory
 #include <arpa/nameser.h>

If I simply remove this include then it still compiles on Linux and allows compilation on Windows to proceed, so I wonder what is it's purpose and whether it can just be removed?

Try to find cblas - [merged]

In GitLab by @KnowlesPJ on Jan 22, 2021, 21:27

Merges cblas -> master

Update libraries - [merged]

In GitLab by @KnowlesPJ on Apr 15, 2021, 15:24

Merges update-libraries -> master

GA optional - [merged]

In GitLab by @KnowlesPJ on Mar 21, 2021, 20:48

Merges ga-optional -> master

cmake: CMAKE_CXX_FLAGS and CMAKE_BUILD_TYPE

In GitLab by @molpro on Oct 29, 2018, 10:04

Created by: Anonymous

Whether CMAKE_BUILD_TYPE should influence the choice of -O3 -march=native.
What happens if CMAKE_BUILD_TYPE is not set - perhaps set it to Release?

Fix typo - [merged]

In GitLab by @KnowlesPJ on Jan 20, 2021, 09:09

Merges fix-typo-shared-counter -> master

Support building of gci without HDF5 library

In GitLab by @KnowlesPJ on Jan 18, 2021, 15:24

This is needed for Molpro. Would be OK to disable vibronic stuff if GCI_HDF5=OFF

Support for GCI_HDF5=OFF to avoid implicating hdf5 - [merged]

In GitLab by @KnowlesPJ on Jan 18, 2021, 16:05

Merges hdf5-optional -> master

Fixes #23.

Capture duplicate FindHDF5 calls in CMake

In GitLab by @mxs301 on Jun 25, 2020, 11:58

In gci we require parallel HDF5, but do not check whether it was already found. This leaves a possibility that another project finds a serial HF5 first, leading to a clash. If the previous call to find_package(HDF5) is out of scope by the time we repeat it in gci, than there won't even be a warning during configure time.